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- ChemComp-ZTT: (1R)-7-[2-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZTT
NameName: (1R)-7-[2-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]ethoxy]-1,3-dimethyl-1H-3-benzazepin-2-one
Synonyms: (1R,1'R)-7,7'-(ethane-1,2-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one)

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Chemical information

Composition
Formula: C26H28N2O4 / Number of atoms: 60 / Formula weight: 432.512 / Formal charge: 0
Others

8pxn

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZTT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PXN
History
Create componentJul 25, 2023
Initial releaseNov 8, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH]1C(=O)N(C)C=Cc2cc(OCCOc3ccc4[CH](C)C(=O)N(C)C=Cc4c3)ccc12
OpenEye OEToolkits 2.0.7CC1c2ccc(cc2C=CN(C1=O)C)OCCOc3ccc4c(c3)C=CN(C(=O)C4C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1C(=O)N(C)C=Cc2cc(OCCOc3ccc4[C@@H](C)C(=O)N(C)C=Cc4c3)ccc12
OpenEye OEToolkits 2.0.7C[C@@H]1c2ccc(cc2C=CN(C1=O)C)OCCOc3ccc4c(c3)C=CN(C(=O)[C@@H]4C)C

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InChI

InChI 1.06InChI=1S/C26H28N2O4/c1-17-23-7-5-21(15-19(23)9-11-27(3)25(17)29)31-13-14-32-22-6-8-24-18(2)26(30)28(4)12-10-20(24)16-22/h5-12,15-18H,13-14H2,1-4H3

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InChIKey

InChI 1.06HXVCPXGIAZLACO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8pxn:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(ethane-1,2-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one)

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